the mechanism of the vdw-to-covalent well transitions
DESCRIPTION
The Mechanism of the vdW-to-Covalent Well Transitions. We found that a small group of trajectories ( ~10% of the sample ) make the dominant contribution to the stabilization ( ~65% of the cross section ). They describe the super-collision events:. t = 40000 a.u. - PowerPoint PPT PresentationTRANSCRIPT
The Mechanism of the vdW-to-Covalent Well Transitions
We found that a small group of trajectories (~10% of the sample) make the dominant contribution to the stabilization (~65% of the cross section). They describe the super-collision events:
t = 40000 a.u.
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
21rot ,RRV
21coll ,RRV
21,RR
21tot ,RRV
The Mechanism of the vdW-to-Covalent Well Transitions
We found that a small group of trajectories (~10% of the sample) make the dominant contribution to the stabilization (~65% of the cross section). They describe the super-collision events:
t = 42000 a.u.
21rot ,RRV
21coll ,RRV
21,RR
21tot ,RRV2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
The Mechanism of the vdW-to-Covalent Well Transitions
We found that a small group of trajectories (~10% of the sample) make the dominant contribution to the stabilization (~65% of the cross section). They describe the super-collision events:
t = 44000 a.u.
21rot ,RRV
21coll ,RRV
21,RR
21tot ,RRV2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
The Mechanism of the vdW-to-Covalent Well Transitions
We found that a small group of trajectories (~10% of the sample) make the dominant contribution to the stabilization (~65% of the cross section). They describe the super-collision events:
t = 46000 a.u.
21rot ,RRV
21coll ,RRV
21,RR
21tot ,RRV2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
The Mechanism of the vdW-to-Covalent Well Transitions
We found that a small group of trajectories (~10% of the sample) make the dominant contribution to the stabilization (~65% of the cross section). They describe the super-collision events:
t = 48000 a.u.
21rot ,RRV
21coll ,RRV
21,RR
21tot ,RRV2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
The Mechanism of the vdW-to-Covalent Well Transitions
We found that a small group of trajectories (~10% of the sample) make the dominant contribution to the stabilization (~65% of the cross section). They describe the super-collision events:
t = 50000 a.u.
21rot ,RRV
21coll ,RRV
21,RR
21tot ,RRV2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
The Mechanism of the vdW-to-Covalent Well Transitions
We found that a small group of trajectories (~10% of the sample) make the dominant contribution to the stabilization (~65% of the cross section). They describe the super-collision events:
t = 51000 a.u.
21rot ,RRV
21coll ,RRV
21,RR
21tot ,RRV2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
The Mechanism of the vdW-to-Covalent Well Transitions
We found that a small group of trajectories (~10% of the sample) make the dominant contribution to the stabilization (~65% of the cross section). They describe the super-collision events:
t = 52000 a.u.
21rot ,RRV
21coll ,RRV
21,RR
21tot ,RRV2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
The Mechanism of the vdW-to-Covalent Well Transitions
We found that a small group of trajectories (~10% of the sample) make the dominant contribution to the stabilization (~65% of the cross section). They describe the super-collision events:
t = 53000 a.u.
21rot ,RRV
21coll ,RRV
21,RR
21tot ,RRV2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
The Mechanism of the vdW-to-Covalent Well Transitions
We found that a small group of trajectories (~10% of the sample) make the dominant contribution to the stabilization (~65% of the cross section). They describe the super-collision events:
t = 54000 a.u.
21rot ,RRV
21coll ,RRV
21,RR
21tot ,RRV2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
The Mechanism of the vdW-to-Covalent Well Transitions
We found that a small group of trajectories (~10% of the sample) make the dominant contribution to the stabilization (~65% of the cross section). They describe the super-collision events:
t = 55000 a.u.
21rot ,RRV
21coll ,RRV
21,RR
21tot ,RRV2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
The Mechanism of the vdW-to-Covalent Well Transitions
We found that a small group of trajectories (~10% of the sample) make the dominant contribution to the stabilization (~65% of the cross section). They describe the super-collision events:
t = 56000 a.u.
21rot ,RRV
21coll ,RRV
21,RR
21tot ,RRV2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
The Mechanism of the vdW-to-Covalent Well Transitions
We found that a small group of trajectories (~10% of the sample) make the dominant contribution to the stabilization (~65% of the cross section). They describe the super-collision events:
t = 57000 a.u.
21rot ,RRV
21coll ,RRV
21,RR
21tot ,RRV2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
The Mechanism of the vdW-to-Covalent Well Transitions
We found that a small group of trajectories (~10% of the sample) make the dominant contribution to the stabilization (~65% of the cross section). They describe the super-collision events:
t = 58000 a.u.
21rot ,RRV
21coll ,RRV
21,RR
21tot ,RRV2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
The Mechanism of the vdW-to-Covalent Well Transitions
We found that a small group of trajectories (~10% of the sample) make the dominant contribution to the stabilization (~65% of the cross section). They describe the super-collision events:
t = 60000 a.u.
21rot ,RRV
21coll ,RRV
21,RR
21tot ,RRV2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
The Mechanism of the vdW-to-Covalent Well Transitions
We found that a small group of trajectories (~10% of the sample) make the dominant contribution to the stabilization (~65% of the cross section). They describe the super-collision events:
t = 62000 a.u.
21rot ,RRV
21coll ,RRV
21,RR
21tot ,RRV2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
The Mechanism of the vdW-to-Covalent Well Transitions
We found that a small group of trajectories (~10% of the sample) make the dominant contribution to the stabilization (~65% of the cross section). They describe the super-collision events:
t = 64000 a.u.
21rot ,RRV
21coll ,RRV
21,RR
21tot ,RRV2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
The Mechanism of the vdW-to-Covalent Well Transitions
We found that a small group of trajectories (~10% of the sample) make the dominant contribution to the stabilization (~65% of the cross section). They describe the super-collision events:
t = 66000 a.u.
21rot ,RRV
21coll ,RRV
21,RR
21tot ,RRV2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
The Mechanism of the vdW-to-Covalent Well Transitions
We found that a small group of trajectories (~10% of the sample) make the dominant contribution to the stabilization (~65% of the cross section). They describe the super-collision events:
t = 68000 a.u.
21rot ,RRV
21coll ,RRV
21,RR
21tot ,RRV2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
The Mechanism of the vdW-to-Covalent Well Transitions
We found that a small group of trajectories (~10% of the sample) make the dominant contribution to the stabilization (~65% of the cross section). They describe the super-collision events:
t = 70000 a.u.
21rot ,RRV
21coll ,RRV
21,RR
21tot ,RRV2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
The Mechanism of the vdW-to-Covalent Well Transitions
We found that a small group of trajectories (~10% of the sample) make the dominant contribution to the stabilization (~65% of the cross section). They describe the super-collision events:
t = 72000 a.u.
21rot ,RRV
21coll ,RRV
21,RR
21tot ,RRV2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
The Mechanism of the vdW-to-Covalent Well Transitions
We found that a small group of trajectories (~10% of the sample) make the dominant contribution to the stabilization (~65% of the cross section). They describe the super-collision events:
t = 73000 a.u.
21rot ,RRV
21coll ,RRV
21,RR
21tot ,RRV2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
The Mechanism of the vdW-to-Covalent Well Transitions
We found that a small group of trajectories (~10% of the sample) make the dominant contribution to the stabilization (~65% of the cross section). They describe the super-collision events:
t = 74000 a.u.
21rot ,RRV
21coll ,RRV
21,RR
21tot ,RRV2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
The Mechanism of the vdW-to-Covalent Well Transitions
We found that a small group of trajectories (~10% of the sample) make the dominant contribution to the stabilization (~65% of the cross section). They describe the super-collision events:
t = 75000 a.u.
21rot ,RRV
21coll ,RRV
21,RR
21tot ,RRV2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
The Mechanism of the vdW-to-Covalent Well Transitions
We found that a small group of trajectories (~10% of the sample) make the dominant contribution to the stabilization (~65% of the cross section). They describe the super-collision events:
t = 76000 a.u.
21rot ,RRV
21coll ,RRV
21,RR
21tot ,RRV2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
The Mechanism of the vdW-to-Covalent Well Transitions
We found that a small group of trajectories (~10% of the sample) make the dominant contribution to the stabilization (~65% of the cross section). They describe the super-collision events:
t = 78000 a.u.
21rot ,RRV
21coll ,RRV
21,RR
21tot ,RRV2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
The Mechanism of the vdW-to-Covalent Well Transitions
We found that a small group of trajectories (~10% of the sample) make the dominant contribution to the stabilization (~65% of the cross section). They describe the super-collision events:
t = 80000 a.u.
21rot ,RRV
21coll ,RRV
21,RR
21tot ,RRV2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
The Mechanism of the vdW-to-Covalent Well Transitions
We found that a small group of trajectories (~10% of the sample) make the dominant contribution to the stabilization (~65% of the cross section). They describe the super-collision events:
t = 82000 a.u.
21rot ,RRV
21coll ,RRV
21,RR
21tot ,RRV2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
The Mechanism of the vdW-to-Covalent Well Transitions
We found that a small group of trajectories (~10% of the sample) make the dominant contribution to the stabilization (~65% of the cross section). They describe the super-collision events:
t = 84000 a.u.
21rot ,RRV
21coll ,RRV
21,RR
21tot ,RRV2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
The Mechanism of the vdW-to-Covalent Well Transitions
We found that a small group of trajectories (~10% of the sample) make the dominant contribution to the stabilization (~65% of the cross section). They describe the super-collision events:
t = 86000 a.u.
21rot ,RRV
21coll ,RRV
21,RR
21tot ,RRV2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
The Mechanism of the vdW-to-Covalent Well Transitions
We found that a small group of trajectories (~10% of the sample) make the dominant contribution to the stabilization (~65% of the cross section). They describe the super-collision events:
t = 88000 a.u.
21rot ,RRV
21coll ,RRV
21,RR
21tot ,RRV2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
The Mechanism of the vdW-to-Covalent Well Transitions
We found that a small group of trajectories (~10% of the sample) make the dominant contribution to the stabilization (~65% of the cross section). They describe the super-collision events:
t = 90000 a.u.
21rot ,RRV
21coll ,RRV
21,RR
21tot ,RRV2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2
2 4 6 8 10 12 14 16 18 20 22
1.5
2.5
3.5
r1
r2